Edits/corrections to doc pages 2315-2589

This commit is contained in:
Trung Nguyen
2024-08-15 09:38:58 -05:00
parent aa0b6c47c2
commit 875ba17dd8
11 changed files with 25 additions and 38 deletions

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@ -14,12 +14,12 @@ Syntax
.. code-block:: LAMMPS
pair_coeff i j eps sigma
pair_coeff i j eps sigma cutoff
pair_coeff i j eps sigma wca
pair_coeff i j eps sigma cutoff wca
pair_coeff I J eps sigma
pair_coeff I J eps sigma cutoff
pair_coeff I J eps sigma wca
pair_coeff I J eps sigma cutoff wca
* i,j = a particle type
* I, J = a particle type
* eps = interaction strength, i.e. the depth of the potential minimum (energy units)
* sigma = distance of the potential minimum from 0
* cutoff = the cutoff distance for this pair type, if different from global (distance units)

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@ -28,7 +28,7 @@ Description
Style *coul/diel* computes a Coulomb correction for implicit solvent
ion interactions in which the dielectric permittivity is distance dependent.
The dielectric permittivity epsilon_D(r) connects to limiting regimes:
The dielectric permittivity :math:`\epsilon_D(r)` connects to limiting regimes:
One limit is defined by a small dielectric permittivity (close to vacuum)
at or close to contact separation between the ions. At larger separations
the dielectric permittivity reaches a bulk value used in the regular Coulomb
@ -45,7 +45,7 @@ where :math:`r_{me}` is the inflection point of :math:`\epsilon_D(r)` and :math:
defining length scale. C is the same Coulomb conversion factor as in the
pair_styles coul/cut, coul/long, and coul/debye. In this way the Coulomb
interaction between ions is corrected at small distances r. The lower
limit of epsilon_D(r->0)=5.2 due to dielectric saturation :ref:`(Stiles) <Stiles>`
limit of :math:`\epsilon_D(r \to 0) = 5.2` due to dielectric saturation :ref:`(Stiles) <Stiles>`
while the Coulomb interaction reaches its bulk limit by setting
:math:`\epsilon_D(r \to \infty) = \epsilon`, the bulk value of the solvent which is 78
for water at 298K.

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@ -43,7 +43,7 @@ Examples
Description
"""""""""""
Styles *coul/slater* compute electrostatic interactions in mesoscopic models
Styles *coul/slater/** compute electrostatic interactions in mesoscopic models
which employ potentials without explicit excluded-volume interactions.
The goal is to prevent artificial ionic pair formation by including a charge
distribution in the Coulomb potential, following the formulation of

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@ -129,7 +129,7 @@ torques do not act symmetrically. These formulas are discussed in
Also note, that in the code, all of these terms (except Elj) have a
:math:`C/\epsilon` prefactor, the same as the Coulombic term in the
LJ + Coulombic pair styles discussed :doc:`here <pair_lj>`. C is an
energy-conversion constant and epsilon is the dielectric constant
energy-conversion constant and :math:`\epsilon` is the dielectric constant
which can be set by the :doc:`dielectric <dielectric>` command. The
same is true of the equations that follow for other dipole pair
styles.

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@ -118,7 +118,7 @@ atoms types via the :doc:`pair_coeff <pair_coeff>` command are:
The cutoff coefficient is optional.
The GPU-accelerated versions of these styles are implemented based on
Styles with a *gpu* suffix are implemented based on
the work of :ref:`(Afshar) <Afshar>` and :ref:`(Phillips) <Phillips>`.
.. note::

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@ -122,14 +122,6 @@ distance. The recommended cutoff for this pair style should follow
the minimum image criterion, i.e. half of the minimum unit cell
length.
Style *eff/long* (not yet available) computes the same interactions as
style *eff/cut* except that an additional damping factor is applied so
it can be used in conjunction with the
:doc:`kspace_style <kspace_style>` command and its *ewald* or *pppm*
option. The Coulombic cutoff specified for this style means that
pairwise interactions within this distance are computed directly;
interactions outside that distance are computed in reciprocal space.
This potential is designed to be used with :doc:`atom_style electron <atom_style>` definitions, in order to handle the
description of systems with interacting nuclei and explicit electrons.
@ -145,11 +137,6 @@ For *eff/cut*, the cutoff coefficient is optional. If it is not used
(as in some of the examples above), the default global value specified
in the pair_style command is used.
For *eff/long* (not yet available) no cutoff will be specified for an
individual I,J type pair via the :doc:`pair_coeff <pair_coeff>` command.
All type pairs use the same global cutoff specified in the pair_style
command.
----------
The *limit/eradius* and *pressure/evirials* keywords are optional.
@ -190,7 +177,7 @@ representations, after the "ecp" keyword.
.. note::
there are two different pressures that can be reported for eFF
There are two different pressures that can be reported for eFF
when defining this pair_style, one (default) that considers electrons
do not contribute radial virial components (i.e. electrons treated as
incompressible 'rigid' spheres) and one that does. The radial

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@ -33,7 +33,7 @@ none
Related commands
""""""""""""""""
`pair_tersoff <pair tersoff>`
:doc:`pair_tersoff <pair_tersoff>`
Default
"""""""

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@ -80,7 +80,7 @@ The two Hookean styles use this formula:
F_{hk} = (k_n \delta \mathbf{n}_{ij} -
m_{eff} \gamma_n\mathbf{ v}_n) -
(k_t \mathbf{ \Delta s}_t +
(k_t \boldsymbol{\Delta} \mathbf{s}_t +
m_{eff} \gamma_t \mathbf{v}_t)
The Hertzian style uses this formula:
@ -91,7 +91,7 @@ The Hertzian style uses this formula:
\sqrt{\delta} \sqrt{\frac{R_i R_j}{R_i + R_j}}
\Big[ (k_n \delta \mathbf{n}_{ij} -
m_{eff} \: \gamma_n \mathbf{ v}_n) -
(k_t \mathbf{ \Delta s}_t +
(k_t \boldsymbol{\Delta} \mathbf{s}_t +
m_{eff} \: \gamma_t \mathbf{v}_t) \Big]
In both equations the first parenthesized term is the normal force
@ -114,7 +114,7 @@ The other quantities in the equations are as follows:
* :math:`\gamma_n` = viscoelastic damping constant for normal contact
* :math:`\gamma_t` = viscoelastic damping constant for tangential contact
* :math:`m_{eff} = M_i M_j / (M_i + M_j) =` effective mass of 2 particles of mass M_i and M_j
* :math:`\mathbf{\Delta s}_t =` tangential displacement vector between 2 particles which is truncated to satisfy a frictional yield criterion
* :math:`\boldsymbol{\Delta} \mathbf{s}_t =` tangential displacement vector between 2 particles which is truncated to satisfy a frictional yield criterion
* :math:`n_{ij} =` unit vector along the line connecting the centers of the 2 particles
* :math:`V_n =` normal component of the relative velocity of the 2 particles
* :math:`V_t =` tangential component of the relative velocity of the 2 particles

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@ -328,7 +328,7 @@ keyword also affects the tangential damping. The parameter
literature use :math:`x_{\gamma,t} = 1` (:ref:`Marshall <Marshall2009>`,
:ref:`Tsuji et al <Tsuji1992>`, :ref:`Silbert et al <Silbert2001>`). The relative
tangential velocity at the point of contact is given by
:math:`\mathbf{v}_{t, rel} = \mathbf{v}_{t} - (R_i\mathbf{\Omega}_i + R_j\mathbf{\Omega}_j) \times \mathbf{n}`, where :math:`\mathbf{v}_{t} = \mathbf{v}_r - \mathbf{v}_r\cdot\mathbf{n}\ \mathbf{n}`,
:math:`\mathbf{v}_{t, rel} = \mathbf{v}_{t} - (R_i\boldsymbol{\Omega}_i + R_j\boldsymbol{\Omega}_j) \times \mathbf{n}`, where :math:`\mathbf{v}_{t} = \mathbf{v}_r - \mathbf{v}_r\cdot\mathbf{n}\ \mathbf{n}`,
:math:`\mathbf{v}_r = \mathbf{v}_j - \mathbf{v}_i` .
The direction of the applied force is :math:`\mathbf{t} = \mathbf{v_{t,rel}}/\|\mathbf{v_{t,rel}}\|` .
@ -548,7 +548,7 @@ the tangential force:
\mathbf{F}_{roll,0} = k_{roll} \mathbf{\xi}_{roll} - \gamma_{roll} \mathbf{v}_{roll}
Here, :math:`\mathbf{v}_{roll} = -R(\mathbf{\Omega}_i - \mathbf{\Omega}_j) \times \mathbf{n}` is the relative rolling
Here, :math:`\mathbf{v}_{roll} = -R(\boldsymbol{\Omega}_i - \boldsymbol{\Omega}_j) \times \mathbf{n}` is the relative rolling
velocity, as given in :ref:`Wang et al <Wang2015>` and
:ref:`Luding <Luding2008>`. This differs from the expressions given by :ref:`Kuhn and Bagi <Kuhn2004>` and used in :ref:`Marshall <Marshall2009>`; see :ref:`Wang et al <Wang2015>` for details. The rolling displacement is given by:

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@ -188,7 +188,7 @@ specified for this style means that pairwise interactions within this
distance are computed directly; interactions outside that distance are
computed in reciprocal space.
Style *coul/wolf* adds a Coulombic pairwise interaction via the Wolf
Style *lj/cut/coul/wolf* adds a Coulombic pairwise interaction via the Wolf
summation method, described in :ref:`Wolf <Wolf3>`, given by:
.. math::